| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2c(=O)[nH]c(nc2sc1C(=O)OCC=C)C[NH+](C[C@@H](Cc3ccccc3)O)C(C)C |
| Molar mass | 456.1957 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51956 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.55599 |
| InChI | InChI=1/C24H30N3O4S/c1-5-11-31-24(30)21-16(4)20-22(29)25-19(26-23(20)32-21)14-27(15(2)3)13-18(28)12-17-9-7-6-8-10-17/h5-10,15,18,27-28H,1,11-14H2,2-4H3,(H,25,26,29)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1785.882848 |
| Input SMILES | C=CCOC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C[NH+](C(C)C)C[C@@H](Cc1ccccc1)O |
| Number of orbitals | 544 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H30N3O4S/c1-5-11-31-24(30)21-16(4)20-22(29)25-19(26-23(20)32-21)14-27(15(2)3)13-18(28)12-17-9-7-6-8-10-17/h5-10,15,18,27-28H,1,11-14H2,2-4H3,(H,25,26,29)/t18-/m1/s1 |
| Total Energy | -1785.852461 |
| Entropy | 3.280899D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1785.851517 |
| Standard InChI Key | InChIKey=LUIKIWWNWBHYNN-GOSISDBHSA-N |
| Final Isomeric SMILES | CC(C)[NH](C[C@H](O)C[C]1[CH][CH][CH][CH][CH]1)CC2=N[C]3SC(=C(C)[C]3C(=O)N2)C(=O)OCC=C |
| SMILES | C=CCOC(=O)C1=[C]([C]2[C](S1)N=C(NC2=O)C[NH](C(C)C)C[C@@H](C[C]1[CH][CH][CH][CH][CH]1)O)C |
| Gibbs energy | -1785.949337 |
| Thermal correction to Energy | 0.586377 |
| Thermal correction to Enthalpy | 0.587321 |
| Thermal correction to Gibbs energy | 0.489502 |
